N3,N5-dimethyl-4-oxo-1-(3-phenylpropyl)-N3-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 698998
• Molecular Formular: C23H25N3O3S
• Molecular Mass: 423.5279
• Monoisotopic Mass: 423.16166268
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N(Cc1ccsc1)C
• InChI: InChI=1S/C23H25N3O3S/c1-24-22(28)19-14-26(11-6-9-17-7-4-3-5-8-17)15-20(21(19)27)23(29)25(2)13-18-10-12-30-16-18/h3-5,7-8,10,12,14-16H,6,9,11,13H2,1-2H3,(H,24,28)
• InChIKey: MXQZJACQEXEXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3,N5-dimethyl-4-oxo-1-(3-phenylpropyl)-N3-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3,N5-dimethyl-4-oxo-1-(3-phenylpropyl)-N3-(thiophen-3-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: N,N'-dimethyl-4-oxo-1-(3-phenylpropyl)-N-(3-thienylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.259756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8510466
• LogD (pH = 7.4): 2.8510468
• Log P: 2.8510468
• Molar Refractivity: 119.0812 cm^3
• Polarizability: 44.857624 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.33
• LOG S: -5.95
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 8